50 citations · 118 across the 14 of their papers we have counts for
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Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theory
Sambit Das, Bikash Kanungo, Arghadwip Paul +1
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the elec…
invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densities
Vishal Subramanian, Bikash Kanungo, Vikram Gavini
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-corr…
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
Vaibhav Khanna, Bikash Kanungo, Jeffrey Hatch +2
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The ref…